7OAK
 
 | | Crystal structure of pseudokinase CASK in complex with compound 26 | | Descriptor: | 1,2-ETHANEDIOL, 2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclopentylamino)-N-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide, Peripheral plasma membrane protein CASK | | Authors: | Chaikuad, A, Russ, N, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-04-19 | | Release date: | 2021-05-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Design and Development of a Chemical Probe for Pseudokinase Ca 2+ /calmodulin-Dependent Ser/Thr Kinase.
J.Med.Chem., 64, 2021
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7OAL
 | | Crystal structure of pseudokinase CASK in complex with compound 25 | | Descriptor: | 1,2-ETHANEDIOL, 2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclohexylamino)-N-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide, Peripheral plasma membrane protein CASK | | Authors: | Chaikuad, A, Russ, N, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-04-19 | | Release date: | 2021-05-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Design and Development of a Chemical Probe for Pseudokinase Ca 2+ /calmodulin-Dependent Ser/Thr Kinase.
J.Med.Chem., 64, 2021
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7OAJ
 | | Crystal structure of pseudokinase CASK in complex with compound 7 | | Descriptor: | 1,2-ETHANEDIOL, 4-(cyclopentylamino)-2-[(3,4-dichlorophenyl)methylamino]-N-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide, Peripheral plasma membrane protein CASK | | Authors: | Chaikuad, A, Russ, N, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-04-19 | | Release date: | 2021-05-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Design and Development of a Chemical Probe for Pseudokinase Ca 2+ /calmodulin-Dependent Ser/Thr Kinase.
J.Med.Chem., 64, 2021
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7OAI
 | | Crystal structure of pseudokinase CASK in complex with PFE-PKIS12 | | Descriptor: | 1,2-ETHANEDIOL, 4-(Cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxo-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide, Peripheral plasma membrane protein CASK | | Authors: | Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-04-19 | | Release date: | 2021-05-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design and Development of a Chemical Probe for Pseudokinase Ca 2+ /calmodulin-Dependent Ser/Thr Kinase.
J.Med.Chem., 64, 2021
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7ORF
 | | Crystal structure of JNK3 in complex with FMU-001-367 (compound 1) | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mitogen-activated protein kinase 10, ... | | Authors: | Chaikuad, A, Koch, P, Laufer, S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-06-05 | | Release date: | 2021-07-21 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Controlling the Covalent Reactivity of a Kinase Inhibitor with Light.
Angew.Chem.Int.Ed.Engl., 60, 2021
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7OPS
 | | Crystal structure of haspin in complex with ZW282 (compound 2a) | | Descriptor: | 2-methylsulfanyl-10-nitro-pyrido[3,4-g]quinazoline, GLYCEROL, Serine/threonine-protein kinase haspin | | Authors: | Chaikuad, A, Anizon, F, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-06-01 | | Release date: | 2021-07-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Synthesis and biological evaluation of Haspin inhibitors: Kinase inhibitory potency and cellular activity.
Eur.J.Med.Chem., 236, 2022
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7ORE
 | | Crystal structure of JNK3 in complex with light-activated covalent inhibitor MR-II-249 with both non-covalent and covalent binding modes (compound 4) | | Descriptor: | 1,2-ETHANEDIOL, 4-(dimethylamino)-N-[(5Z)-9-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino]-11,12-dihydrobenzo[c][1,2]benzodiazocin-2-yl]butanamide, Mitogen-activated protein kinase 10 | | Authors: | Chaikuad, A, Reynders, M, Trauner, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-06-05 | | Release date: | 2021-07-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Controlling the Covalent Reactivity of a Kinase Inhibitor with Light.
Angew.Chem.Int.Ed.Engl., 60, 2021
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4LOO
 | | Structural basis of autoactivation of p38 alpha induced by TAB1 (Monoclinic crystal form) | | Descriptor: | 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, Mitogen-activated protein kinase 14, TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 | | Authors: | Chaikuad, A, DeNicola, G.F, Krojer, T, Allerston, C.K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Marber, M.S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-07-13 | | Release date: | 2013-08-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Mechanism and consequence of the autoactivation of p38 alpha mitogen-activated protein kinase promoted by TAB1.
Nat.Struct.Mol.Biol., 20, 2013
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4LOQ
 | | Structural basis of autoactivation of p38 alpha induced by TAB1 (Tetragonal crystal form with bound sulphate) | | Descriptor: | 1,2-ETHANEDIOL, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, Mitogen-activated protein kinase 14, ... | | Authors: | Chaikuad, A, DeNicola, G.F, Yue, W.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Marber, M.S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-07-13 | | Release date: | 2013-08-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.319 Å) | | Cite: | Mechanism and consequence of the autoactivation of p38 alpha mitogen-activated protein kinase promoted by TAB1.
Nat.Struct.Mol.Biol., 20, 2013
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4LOP
 | | Structural basis of autoactivation of p38 alpha induced by TAB1 (Tetragonal crystal form) | | Descriptor: | 1,2-ETHANEDIOL, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, L(+)-TARTARIC ACID, ... | | Authors: | Chaikuad, A, DeNicola, G.F, Krojer, T, Allerston, C.K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Marber, M.S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-07-13 | | Release date: | 2013-08-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.049 Å) | | Cite: | Mechanism and consequence of the autoactivation of p38 alpha mitogen-activated protein kinase promoted by TAB1.
Nat.Struct.Mol.Biol., 20, 2013
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6TSG
 | | Crystal structure of Peroxisome proliferator-activated receptor gamma (PPARG) in complex with TETRAC | | Descriptor: | 3,3',5,5'-TETRAIODOTHYROACETIC ACID, Peroxisome proliferator-activated receptor gamma | | Authors: | Chaikuad, A, Gellrich, L, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-12-20 | | Release date: | 2020-07-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.98 Å) | | Cite: | l-Thyroxin and the Nonclassical Thyroid Hormone TETRAC Are Potent Activators of PPAR gamma.
J.Med.Chem., 63, 2020
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5LAR
 | | Crystal structure of p38 alpha MAPK14 in complex with VPC00628 | | Descriptor: | 5-azanyl-~{N}-[[4-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | | Authors: | Chaikuad, A, Petersen, L.K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-06-14 | | Release date: | 2016-07-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Novel p38alpha MAP kinase inhibitors identified from yoctoReactor DNA-encoded small molecule library
Medchemcomm, 7, 2016
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4QUT
 | | Structure of the bromodomain of human ATPase family AAA domain-containing protein 2 (ATAD2) complexed with Histone H4-K(ac)12 | | Descriptor: | 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, Histone H4, ... | | Authors: | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-07-12 | | Release date: | 2014-07-30 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Atad2 is a generalist facilitator of chromatin dynamics in embryonic stem cells.
J Mol Cell Biol, 8, 2016
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5LVQ
 | | Crystal structure of human PCAF bromodomain in complex with compound-D (CPD-D), N-methyl-2-(tetrahydro-2H-pyran-4-yloxy)benzamide | | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Histone acetyltransferase KAT2B, ... | | Authors: | Chaikuad, A, Filippakopoulos, P, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Hopkins, A.L, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-09-14 | | Release date: | 2016-10-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of New Bromodomain Scaffolds by Biosensor Fragment Screening.
ACS Med Chem Lett, 7, 2016
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5LWM
 | | Crystal structure of JAK3 in complex with Compound 4 (FM381) | | Descriptor: | 1,2-ETHANEDIOL, 1-phenylurea, 2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-~{N},~{N}-dimethyl-prop-2-enamide, ... | | Authors: | Chaikuad, A, Forster, M, Mukhopadhyay, S, Kupinska, K, Ellis, K, Mahajan, P, Burgess-Brown, N, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Laufer, S.A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-09-18 | | Release date: | 2016-10-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Selective JAK3 Inhibitors with a Covalent Reversible Binding Mode Targeting a New Induced Fit Binding Pocket.
Cell Chem Biol, 23, 2016
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7QRA
 | | Crystal structure of CK1 delta in complex with VN725 | | Descriptor: | 1,2-ETHANEDIOL, 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine, Casein kinase I isoform delta, ... | | Authors: | Chaikuad, A, Nemec, V, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-01-10 | | Release date: | 2023-01-18 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of Potent and Exquisitely Selective Inhibitors of Kinase CK1 with Tunable Isoform Selectivity.
Angew.Chem.Int.Ed.Engl., 62, 2023
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7QR9
 | | Crystal structure of CK1 delta in complex with PK-09-82 | | Descriptor: | 1,2-ETHANEDIOL, 4-[5-(4-fluorophenyl)-3-(pyridin-4-ylmethyl)imidazol-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine, Casein kinase I isoform delta, ... | | Authors: | Chaikuad, A, Khirsariya, P, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-01-10 | | Release date: | 2023-01-18 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of Potent and Exquisitely Selective Inhibitors of Kinase CK1 with Tunable Isoform Selectivity.
Angew.Chem.Int.Ed.Engl., 62, 2023
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7QRB
 | | Crystal structure of CK1 delta in complex with PK-09-129 | | Descriptor: | 3-(dimethylamino)-~{N}-[4-[4-(4-fluorophenyl)-5-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]cyclohexyl]propane-1-sulfonamide, Casein kinase I isoform delta, SULFATE ION | | Authors: | Chaikuad, A, Khirsariya, P, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-01-10 | | Release date: | 2023-01-18 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of Potent and Exquisitely Selective Inhibitors of Kinase CK1 with Tunable Isoform Selectivity.
Angew.Chem.Int.Ed.Engl., 62, 2023
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5LVR
 | | Crystal structure of human PCAF bromodomain in complex with compound-E (CPD-E) | | Descriptor: | 1,2-ETHANEDIOL, 5-methyl-2-phenyl-1,2,3-triazole-4-carboxamide, DIMETHYL SULFOXIDE, ... | | Authors: | Chaikuad, A, Filippakopoulos, P, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Hopkins, A.L, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-09-14 | | Release date: | 2016-10-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of New Bromodomain Scaffolds by Biosensor Fragment Screening.
ACS Med Chem Lett, 7, 2016
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5MYV
 | | Crystal structure of SRPK2 in complex with compound 1 | | Descriptor: | 5-methyl-~{N}-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide, DIMETHYL SULFOXIDE, SRSF protein kinase 2,SRSF protein kinase 2, ... | | Authors: | Chaikuad, A, Pike, A.C.W, Savitsky, P, von Delft, F, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-01-29 | | Release date: | 2017-05-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Development of Potent, Selective SRPK1 Inhibitors as Potential Topical Therapeutics for Neovascular Eye Disease.
ACS Chem. Biol., 12, 2017
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5LWN
 | | Crystal structure of JAK3 in complex with Compound 5 (FM409) | | Descriptor: | (2~{S})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propanamide, (~{Z})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]prop-2-enamide, 1,2-ETHANEDIOL, ... | | Authors: | Chaikuad, A, Forster, M, Mukhopadhyay, S, Kupinska, K, Ellis, K, Mahajan, P, Burgess-Brown, N, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Laufer, S.A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-09-18 | | Release date: | 2016-10-26 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Selective JAK3 Inhibitors with a Covalent Reversible Binding Mode Targeting a New Induced Fit Binding Pocket.
Cell Chem Biol, 23, 2016
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4QUU
 | | Structure of the bromodomain of human ATPase family AAA domain-containing protein 2 (ATAD2) complexed with Histone H4-K(ac)5 | | Descriptor: | 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, Histone H4, ... | | Authors: | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-07-12 | | Release date: | 2014-07-30 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Atad2 is a generalist facilitator of chromatin dynamics in embryonic stem cells.
J Mol Cell Biol, 8, 2016
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5MY8
 | | Crystal structure of SRPK1 in complex with SPHINX31 | | Descriptor: | 1,2-ETHANEDIOL, CITRIC ACID, DIMETHYL SULFOXIDE, ... | | Authors: | Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-01-25 | | Release date: | 2017-05-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Development of Potent, Selective SRPK1 Inhibitors as Potential Topical Therapeutics for Neovascular Eye Disease.
ACS Chem. Biol., 12, 2017
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6SJM
 | | Crystal structure of the Retinoic Acid Receptor alpha in complex with compound 24 (JP175) | | Descriptor: | 2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]ethanoic acid, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | | Authors: | Chaikuad, A, Pollinger, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-08-13 | | Release date: | 2019-09-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | A Novel Biphenyl-based Chemotype of Retinoid X Receptor Ligands Enables Subtype and Heterodimer Preferences.
Acs Med.Chem.Lett., 10, 2019
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3Q4T
 | | Crystal structure of Activin receptor type-IIA (ACVR2A) kinase domain in complex with dorsomorphin | | Descriptor: | 1,2-ETHANEDIOL, 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine, Activin receptor type-2A, ... | | Authors: | Chaikuad, A, Alfano, I, Mahajan, P, Cooper, C.D.O, Sanvitale, C, Vollmar, M, Krojer, T, Muniz, J.R.C, Raynor, J, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-12-24 | | Release date: | 2011-02-09 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Small Molecules Dorsomorphin and LDN-193189 Inhibit Myostatin/GDF8 Signaling and Promote Functional Myoblast Differentiation.
J.Biol.Chem., 290, 2015
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